6-fluoro-2-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]quinolin-4-ol

• ChemBase ID: 323912
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: c12c(nc(cc1O)CNCC1(N3CCOCC3)CCCCC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H28FN3O2/c22-16-4-5-19-18(12-16)20(26)13-17(24-19)14-23-15-21(6-2-1-3-7-21)25-8-10-27-11-9-25/h4-5,12-13,23H,1-3,6-11,14-15H2,(H,24,26)
• InChIKey: VQPVWYNPCVZBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-[({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)methyl]quinolin-4-ol
• Synonyms: 6-fluoro-2-({[(1-morpholin-4-ylcyclohexyl)methyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.996487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.102393575
• LogD (pH = 7.4): 2.0876322
• Log P: 2.9644318
• Molar Refractivity: 102.8998 cm^3
• Polarizability: 41.57674 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.34
• LOG S: -3.77
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 5